Compound Detail

CHEMBL4168855

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C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4168855
Phase	Preclinical
Structure Type	MOL
InChI Key	OQWJRQXGNMJEKR-KANAAYPNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

560.8

MW (Da)

7.93

ALogP

HBA

HBD

63.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 4.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	EC50	4.61	4.61	24800.0	1
SW-1736 CHEMBL614773	EC50	4.61	4.61	24800.0	1
MCF7 CHEMBL387	EC50	4.58	4.58	26400.0	1
HT-29 CHEMBL384	EC50	4.54	4.54	28800.0	1
A2780 CHEMBL614004	EC50	4.52	4.52	30100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	EC50	=	24800.0	nM	4.61	Cytotoxicity against human A375 cells after 96 hrs by SRB assay	29960206
SW-1736	EC50	=	24800.0	nM	4.61	Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay	29960206
MCF7	EC50	=	26400.0	nM	4.58	Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay	29960206
HT-29	EC50	=	28800.0	nM	4.54	Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay	29960206
A2780	EC50	=	30100.0	nM	4.52	Cytotoxicity against human A2780 cells after 96 hrs by SRB assay	29960206

PubMed	DOI	Target Context	# Activities
29960206	10.1016/j.ejmech.2018.06.051	A-375	1
29960206	10.1016/j.ejmech.2018.06.051	A2780	1
29960206	10.1016/j.ejmech.2018.06.051	HT-29	1
29960206	10.1016/j.ejmech.2018.06.051	MCF7	1
29960206	10.1016/j.ejmech.2018.06.051	NIH3T3	1
29960206	10.1016/j.ejmech.2018.06.051	SW-1736	1

Data from ChEMBL 36 via Core Engine